methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate

C23H30N4O5 — CID 118734292

IUPACmethyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1N
InChIInChI=1S/C23H30N4O5/c1-3-4-5-17(24)22(30)26-19-11-8-15(13-18(19)25)21(29)27-20(23(31)32-2)12-14-6-9-16(28)10-7-14/h6-11,13,17,20,28H,3-5,12,24-25H2,1-2H3,(H,26,30)(H,27,29)/t17-,20-/m0/s1
InChIKeyRXZHGXBRKJGXMY-PXNSSMCTSA-N
MW442.52 g/mol
LogP1.94
Rot. Bonds10

About methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 118734292) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID118734292
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Namemethyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1N
InChIInChI=1S/C23H30N4O5/c1-3-4-5-17(24)22(30)26-19-11-8-15(13-18(19)25)21(29)27-20(23(31)32-2)12-14-6-9-16(28)10-7-14/h6-11,13,17,20,28H,3-5,12,24-25H2,1-2H3,(H,26,30)(H,27,29)/t17-,20-/m0/s1
InChIKeyRXZHGXBRKJGXMY-PXNSSMCTSA-N
XLogP1.94
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

Bentiromide
CID 6957673
Neoseptin 3
CID 77461013
4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid
CID 2329
Methyl N-[4-Amino-3-(L-Arginylamino)benzene-1-Carbonyl]-L-Tyrosinate
CID 118734263
4-[[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-(4-hydroxyphenyl)benzoic acid
CID 44385139
N-[[(5S)-3-[(6E)-6-[(4-hydroxyphenyl)methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44418425
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid
CID 71817810
(4R,9R)-4-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-3,11-dioxo-6,7-dithia-2,10-diaza-bicyclo[10.3.1]hexadeca-1(16),12,14-triene-9-carboxylic acid
CID 10553550
(4R,9R)-4-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-3,11-dioxo-6,7-dithia-2,10-diaza-bicyclo[10.2.2]hexadeca-1(15),12(16),13-triene-9-carboxylic acid
CID 10649186
(2S)-3-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44279081
(2S)-3-[4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44376619
(2S)-3-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44376727

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 118734292) is methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate is CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1N.
What is the InChIKey of methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is RXZHGXBRKJGXMY-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-3-4-5-17(24)22(30)26-19-11-8-15(13-18(19)25)21(29)27-20(23(31)32-2)12-14-6-9-16(28)10-7-14/h6-11,13,17,20,28H,3-5,12,24-25H2,1-2H3,(H,26,30)(H,27,29)/t17-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 442.52 g/mol, XLogP of 1.94, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 118734292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).